Triclocarban C13H9Cl3N2O structure – Flashcards
Flashcard maker : Larry Charles
Contents
Molecular Formula | C13H9Cl3N2O |
Average mass | 315.582 Da |
Density | 1.5±0.1 g/cm3 |
Boiling Point | 344.2±42.0 °C at 760 mmHg |
Flash Point | 162.0±27.9 °C |
Molar Refractivity | 79.8±0.3 cm3 |
Polarizability | 31.6±0.5 10-24cm3 |
Surface Tension | 60.2±3.0 dyne/cm |
Molar Volume | 205.7±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | 1.5±0.1 g/cm3 |
Boiling Point: | 344.2±42.0 °C at 760 mmHg |
Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
Enthalpy of Vaporization: | 58.8±3.0 kJ/mol |
Flash Point: | 162.0±27.9 °C |
Index of Refraction: | 1.703 |
Molar Refractivity: | 79.8±0.3 cm3 |
#H bond acceptors: | 3 |
#H bond donors: | 2 |
#Freely Rotating Bonds: | 2 |
#Rule of 5 Violations: | 1 |
ACD/LogP: | 5.74 |
ACD/LogD (pH 5.5): | 5.23 |
ACD/BCF (pH 5.5): | 5533.60 |
ACD/KOC (pH 5.5): | 16627.89 |
ACD/LogD (pH 7.4): | 5.23 |
ACD/BCF (pH 7.4): | 5531.76 |
ACD/KOC (pH 7.4): | 16622.34 |
Polar Surface Area: | 41 Å2 |
Polarizability: | 31.6±0.5 10-24cm3 |
Surface Tension: | 60.2±3.0 dyne/cm |
Molar Volume: | 205.7±3.0 cm3 |
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.57 (Adapted Stein & Brown method) Melting Pt (deg C): 182.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.61E-009 (Modified Grain method) MP (exp database): 255.6 deg C Subcooled liquid VP: 1.18E-006 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.6479 log Kow used: 4.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.024319 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.52E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.314E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.90 (KowWin est) Log Kaw used: -8.733 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.633 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0500 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8820 (months ) Biowin4 (Primary Survey Model) : 2.8964 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1507 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0387 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000157 Pa (1.18E-006 mm Hg) Log Koa (Koawin est ): 13.633 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0191 Octanol/air (Koa) model: 10.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.408 Mackay model : 0.604 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.2164 E-12 cm3/molecule-sec Half-Life = 0.504 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.050 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.506 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5394 Log Koc: 3.732 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.074 (BCF = 1187) log Kow used: 4.90 (estimated) Volatilization from Water: Henry LC: 4.52E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.301E+007 hours (9.588E+005 days) Half-Life from Model Lake : 2.51E+008 hours (1.046E+007 days) Removal In Wastewater Treatment: Total removal: 74.28 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.63 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00144 12.1 1000 Water 6.55 1.44e+003 1000 Soil 77.4 2.88e+003 1000 Sediment 16 1.3e+004 0 Persistence Time: 3.38e+003 hr
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